2-(3-acetylphenoxy)acetic acid

• ChemBase ID: 91866
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O(c1cc(ccc1)C(=O)C)CC(=O)O
• Canonical SMILES: OC(=O)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H10O4/c1-7(11)8-3-2-4-9(5-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: VDZJGFDUSYCVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetylphenoxy)acetic acid
• IUPAC Traditional name: M-acetylphenoxyacetic acid
• Synonyms: 3-Acetylphenoxyacetic acid; (3-acetylphenoxy)acetic acid

Database IDs

• CAS Number: 1878-80-4
• MDL Number: MFCD02180947
• PubChem SID: 162078564
• PubChem CID: 241887

CALCULATED PROPERTIES

• Acid pKa: 3.3264847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3064873
• LogD (pH = 7.4): -2.56915
• Log P: 0.85120535
• Molar Refractivity: 49.0086 cm^3
• Polarizability: 18.984013 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121°C; 119 - 121°C
• Hydrophobicity(logP): 1.089

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%